MMsINC Database Search


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MMsINC code: MMs02687896

Type: Ionized
Formula: C₁₃H₁₄ClO₄-

SMILES:

Clc1cc(cc(OC)c1OC1CCCC1)C(=O)[O-]

InChI:

InChI=1/C13H15ClO4/c1-17-11-7-8(13(15)16)6-10(14)12(11)18-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.582 kcal/mol

Physical Properties
Molecular Weight: 269.704 g/mol	logS: -3.4057	SlogP: 2.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0687216	Sterimol/B1: 2.32077	Sterimol/B2: 3.14204	Sterimol/B3: 3.47836
Sterimol/B4: 8.27132	Sterimol/L: 13.3543

Surface and Volume Properties
Accessible surface: 470.241	Positive charged surface: 280.636	Negative charged surface: 189.605	Volume: 241.875
Hydrophobic surface: 373.823	Hydrophilic surface: 96.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02687895
PUBCHEM-ZINC00470655